Molecular dynamics simulations of the martensitic phase transition process

2008 ◽  
Vol 481-482 ◽  
pp. 11-17 ◽  
Author(s):  
Graeme J. Ackland ◽  
A.P. Jones ◽  
R. Noble-Eddy
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transition Process ◽  
Martensitic Phase ◽  
Martensitic Phase Transition ◽  
Phase Transition Process ◽  
Dynamics Simulations

Evolution of Microstructure in the BCC-HCP Martensitic Phase Transition in Zirconium

1997 ◽  
Vol 492 ◽  
Author(s):  
G. J. Ackland ◽  
U. Pinsook
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Molecular Dynamics Simulations ◽  
Stacking Faults ◽  
Low Energy ◽  
Martensitic Phase ◽  
Martensitic Phase Transition ◽  
Dynamics Simulations ◽  
Evolution Of Microstructure

ABSTRACTWe report molecular dynamics simulations of the martensitic phase transition from bcc to hep in zirconium. We show the evolution of a laminated twinned microstructure, in which some plastic deformation has occurred to rotate the twins manifested as basal stacking faults. This rotation is such as to alter the twinning angle from the 60° between the hep variants to the 61.5° angle of the low energy (1011) twins. These are thus identified as a cause of microscopic irreversibility in the transition.

scholarly journals Phase Transition in Iron Thin Films Containing Coherent Twin Boundaries: A Molecular Dynamics Approach

Materials ◽  
2020 ◽  
Vol 13 (16) ◽  
pp. 3631 ◽  
Author(s):  
Binjun Wang ◽  
Yunqiang Jiang ◽  
Chun Xu
Keyword(s):  
Thin Films ◽  
Phase Transition ◽  
Molecular Dynamics ◽  
Free Surface ◽  
Transition Temperature ◽  
Film Thickness ◽  
Martensitic Phase ◽  
Martensitic Transition ◽  
Twin Boundaries ◽  
Martensitic Phase Transition

Using molecular dynamics (MD) simulation, the austenitic and martensitic phase transitions in pure iron (Fe) thin films containing coherent twin boundaries (TBs) have been studied. Twelve thin films with various crystalline structures, thicknesses and TB fractions were investigated to study the roles of the free surface and TB in the phase transition. In the austenitic phase transition, the new phase nucleates mainly at the (112)bcc TB in the thicker films. The (111¯)bcc free surface only attends to the nucleation, when the film is extremely thin. The austenitic transition temperature shows weak dependence on the film thickness in thicker films, while an obvious transition temperature decrease is found in a thinner film. TB fraction has only slight influence on the austenitic temperature. In the martensitic phase transition, both the (1¯10)fcc free surface and (111)fcc TB attribute to the new body-center-cubic (bcc) phase nucleation. The martensitic transition temperature increases with decreased film thickness and TB fraction does not influent the transition temperature. In addition, the transition pathways were analyzed. The austenitic transition obeys the Burgers pathway while both the Kurdjumov–Sachs (K–S) and Nishiyama–Wassermann (N–W) relationship are observed in the martensitic phase transition. This work may help to understand the mechanism of phase transition in the Fe nanoscaled system containing a pre-existing defect.

Molecular dynamics simulations of solid–liquid phase transition in small water aggregates

2006 ◽  
Vol 36 (1-2) ◽  
pp. 166-170 ◽  
Author(s):  
Andrei V. Egorov ◽  
Elena N. Brodskaya ◽  
Aatto Laaksonen
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Liquid Phase Transition ◽  
Small Water ◽  
Dynamics Simulations ◽  
Solid Liquid

Molecular dynamics simulations of phase transition of lamellar lipid membrane in water under an electric field

Soft Matter ◽  
2011 ◽  
Vol 7 (1) ◽  
pp. 147-152 ◽  
Author(s):  
Sheng Sun ◽  
Joseph T. Y. Wong ◽  
Tong-Yi Zhang
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
Lipid Membrane ◽  
Dynamics Simulations

Applications of path-integral molecular dynamics simulations to phase transition problems

2015 ◽  
Vol 60 (30) ◽  
pp. 2824-2832
Author(s):  
XinZheng LI ◽  
YeXin FENG ◽  
Ji CHEN ◽  
EnGe WANG
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Path Integral ◽  
Dynamics Simulations

Mechanism of the pressure induced reconstructive transformation of KCl from the NaCl type to the CsCl type structure

2004 ◽  
Vol 219 (6) ◽  
Author(s):  
Dirk Zahn ◽  
Stefano Leoni
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Geometric Modeling ◽  
Transition Process ◽  
Simulation System ◽  
Path Sampling ◽  
Limited Size ◽  
Cscl Type ◽  
Collective Movements ◽  
Dynamics Simulations

AbstractThe mechanism of the B1–B2 reconstructive phase transition in KCl is elucidated by a combination of geometric modeling and path sampling molecular dynamics simulations. Even for the limited size of the simulation system collective movements of the ions are found to be disfavored. Instead, the phase transition is observed to be initiated by a small nucleus, which grows in the course of the transition process. Both phases are separated by an interface exhibiting a B33 structure.

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